3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 430045
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)C)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H26N2O5/c1-13-11-22(12-14(2)27-13)18(24)10-20(9-17(23)21(3)19(20)25)15-5-7-16(26-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3/t13-,14+,20?
• InChIKey: GAEZHCZSUWXGAA-RAKKMVLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-(4-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.14

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.637415
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68472356
• LogD (pH = 7.4): 0.6847238
• Log P: 0.6847238
• 摩尔折射率: 98.6059 cm^3
• 极化性: 38.554413 Å^3
• 极化表面积: 76.15 Å^2